2-[(2-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)sulfanyl]benzoic acid

• ChemBase编号: 230764
• 分子式: C19H26O4S
• 平均质量: 350.47234
• 单一同位素质量: 350.15518031
• SMILES: c1(C(=O)O)c(SCC(=O)OC2C(CCC(C2)C)C(C)C)cccc1
• Canonical SMILES: CC1CCC(C(C1)OC(=O)CSc1ccccc1C(=O)O)C(C)C
• InChI: InChI=1S/C19H26O4S/c1-12(2)14-9-8-13(3)10-16(14)23-18(20)11-24-17-7-5-4-6-15(17)19(21)22/h4-7,12-14,16H,8-11H2,1-3H3,(H,21,22)
• InChIKey: GZPWQYNLYYAAGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)sulfanyl]benzoic acid
• IUPAC传统名: 2-({2-[(2-isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl}sulfanyl)benzoic acid
• 别名: 2-(2-Isopropyl-5-methyl-cyclohexyloxycarbonylmethylsulfanyl)-benzoic acid

登记号

• MDL号: MFCD03949340
• PubChem SID: 164286674
• PubChem CID: 3853649

理论计算性质

• Acid pKa: 3.3920832
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.659297
• LogD (pH = 7.4): 1.3495364
• Log P: 4.7544394
• 摩尔折射率: 96.2584 cm^3
• 极化性: 37.84221 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 137 - 139°C
• 疏水性(logP): 5.364

产品相关信息

• 纯度: 95%